Molecule

ID:52017

General Information

Structure

Molecular Formula

C₇H₂Br₃NS

Molecular Mass

371.87448

Exact Mass

368.74580607

Charge

0

InChI

InChI=1S/C7H2Br3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H

InChIKey

ACYYDRJUIUJDCG-UHFFFAOYSA-N

Canonic Smiles

S=C=Nc1c(Br)cc(cc1Br)Br

Isomeric Smiles

c1(c(cc(cc1Br)Br)Br)N=C=S

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

5.3013287

LogD (pH = 7.4)

5.301329

Log P

5.301329

Molar Refractivity

65.9893

Polarizability

24.913055

Polar Surface Area

12.36

Rotatable Bonds

1

Lipinski's Rule of Five

false

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity